PC-Compounds ::= { { id { id cid 54697378 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 16, 17, 18, 19, 20 }, aid2 { 15, 17, 18, 34, 19, 12, 15, 16, 19, 32, 7, 8, 21, 22, 9, 25, 26, 10, 23, 24, 11, 27, 28, 12, 14, 12, 29, 30, 14, 15, 16, 31, 17, 18, 20, 20, 33 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 11941, 10, -4 }, { 42435, 10, -4 }, { 44229, 10, -4 }, { -13953, 10, -4 }, { 23576, 10, -4 }, { -42527, 10, -4 }, { -52667, 10, -4 }, { -32895, 10, -4 }, { -46634, 10, -4 }, { -21643, 10, -4 }, { -37713, 10, -4 }, { -23782, 10, -4 }, { 2085, 10, -4 }, { -8445, 10, -4 }, { -1484, 10, -4 }, { 1624, 10, -3 }, { 22851, 10, -4 }, { 36935, 10, -4 }, { 37395, 10, -4 }, { 44055, 10, -4 }, { -4819, 10, -3 }, { -37004, 10, -4 }, { -38204, 10, -4 }, { -28709, 10, -4 }, { -58599, 10, -4 }, { -59708, 10, -4 }, { -54969, 10, -4 }, { -41197, 10, -4 }, { -36947, 10, -4 }, { -42242, 10, -4 }, { -6288, 10, -4 }, { 18559, 10, -4 }, { 54861, 10, -4 }, { 52079, 10, -4 } }, y { { 21762, 10, -4 }, { 22193, 10, -4 }, { -25374, 10, -4 }, { 16342, 10, -4 }, { -15208, 10, -4 }, { -1639, 10, -3 }, { -497, 10, -3 }, { -16608, 10, -4 }, { 9025, 10, -4 }, { -6695, 10, -4 }, { 12812, 10, -4 }, { 7106, 10, -4 }, { -2054, 10, -4 }, { -11311, 10, -4 }, { 11354, 10, -4 }, { -3406, 10, -4 }, { 8661, 10, -4 }, { 9651, 10, -4 }, { -15152, 10, -4 }, { -1738, 10, -4 }, { -25791, 10, -4 }, { -16122, 10, -4 }, { -14884, 10, -4 }, { -26728, 10, -4 }, { -57, 10, -2 }, { -6316, 10, -4 }, { 16154, 10, -4 }, { 10048, 10, -4 }, { 2376, 10, -3 }, { 9847, 10, -4 }, { -2196, 10, -3 }, { -23994, 10, -4 }, { -1685, 10, -4 }, { 21183, 10, -4 } }, z { { 107, 10, -4 }, { 2781, 10, -4 }, { 873, 10, -4 }, { -2429, 10, -4 }, { -496, 10, -4 }, { 6418, 10, -4 }, { 596, 10, -3 }, { -545, 10, -3 }, { 7053, 10, -4 }, { -4079, 10, -4 }, { -4756, 10, -4 }, { -3712, 10, -4 }, { -181, 10, -3 }, { -3137, 10, -4 }, { -1537, 10, -4 }, { -623, 10, -4 }, { 485, 10, -4 }, { 1757, 10, -4 }, { 716, 10, -4 }, { 1879, 10, -4 }, { 6359, 10, -4 }, { 15893, 10, -4 }, { -14892, 10, -4 }, { -6209, 10, -4 }, { -3241, 10, -4 }, { 14266, 10, -4 }, { 7431, 10, -4 }, { 16526, 10, -4 }, { -5058, 10, -4 }, { -14291, 10, -4 }, { -3391, 10, -4 }, { -1318, 10, -4 }, { 2822, 10, -4 }, { 3576, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03429DA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 43058, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40751, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18196654209743022471", "10967382 1 18338793550202060884", "1100329 8 16823614463253758379", "11405975 8 18411417271925864459", "11552529 35 17844527914973038195", "12032990 46 18408323254847952188", "12107183 9 18053671265551377033", "12251169 10 18341615949348145597", "12507560 40 18408884036133123909", "12788726 201 17274554147570306209", "13140716 1 18339925917807359905", "13167823 11 18409446977285782875", "13675066 3 18260830401632956821", "14341114 176 18409738369753222393", "14790565 3 17833557069350142428", "14866123 147 17333937447978789466", "15196674 1 18410572889992826005", "15209289 33 18113339721682054043", "15442244 35 18412544288524294677", "15475509 84 17917153780112370168", "15536298 74 18413106165010068708", "17492 89 18410009944424796242", "17804303 29 18410296887194821213", "17844677 252 18410581664711615217", "1813 80 17240483619488547453", "18186145 218 17749382650756398382", "19141452 34 18413108373045524935", "19591789 44 18409165489413802627", "200 152 18130780205508088511", "20281475 54 18341607157117561135", "20645477 70 18341894069818456134", "21065198 57 18410292484573839229", "21065199 12 18409729581944121113", "21267235 1 18411426081442014398", "21421861 104 18114736028292409106", "221490 88 18408887330510248306", "23559900 14 18340480068000701474", "239999 70 18201165416637844756", "335352 9 18266739087095169301", "350125 39 18411702067635156500", "3545911 37 18411138047649374572", "42 15 18407761425949638327", "4214541 1 18410292480495234197", "5104073 3 18411134736086905512", "77779 3 18410573985167281903", "9709674 26 18334859458442389586", "9981440 41 17400919094916360593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1067, 10, -2 }, { 234, 10, -2 }, { 73, 10, -2 }, { 192, 10, -2 }, { 11, 10, -2 }, { 2, 10, -2 }, { 214, 10, -2 }, { 2, 10, 0 }, { -14, 10, -1 }, { 2, 10, -2 }, { 43, 10, -2 }, { 1, 10, -2 }, { 18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 865195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.14", "11 0.14", "12 0.17", "14 -0.15", "15 0.3", "16 0.06", "17 -0.01", "18 0.12", "19 0.62", "2 -0.53", "20 -0.14", "3 -0.57", "31 0.15", "32 0.37", "33 0.15", "34 0.45", "4 -0.57", "5 -0.49", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 13 15 16 17 rings", "6 4 10 12 13 14 15 rings", "6 5 16 17 18 19 20 rings", "7 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }